8-[3-(2-methoxyphenyl)benzoyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 563216
• 分子式: C21H22N2O4
• 平均质量: 366.41038
• 单一同位素质量: 366.15795719
• SMILES: C(=O)(N1CCC2(OC(=O)NC2)CC1)c1cc(c2c(OC)cccc2)ccc1
• Canonical SMILES: COc1ccccc1c1cccc(c1)C(=O)N1CCC2(CC1)CNC(=O)O2
• InChI: InChI=1S/C21H22N2O4/c1-26-18-8-3-2-7-17(18)15-5-4-6-16(13-15)19(24)23-11-9-21(10-12-23)14-22-20(25)27-21/h2-8,13H,9-12,14H2,1H3,(H,22,25)
• InChIKey: SUYXPYADOQOPKA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[3-(2-methoxyphenyl)benzoyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 8-[3-(2-methoxyphenyl)benzoyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 8-[(2'-methoxybiphenyl-3-yl)carbonyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• Acid pKa: 12.95388
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1623516
• LogD (pH = 7.4): 2.1623507
• Log P: 2.1623516
• 摩尔折射率: 100.899 cm^3
• 极化性: 39.955444 Å^3
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.98
• LOG S: -2.71
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 3